Molecule card · MolClass #4790

98105-99-8

98105-99-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4790
InChIKey: XBHBWNFJWIASRO-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C2=CN(c1ccc(F)cc1)c3cc(c(F)cc3(C2(=O)))N4CCNCC4
Standard InChI: InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)
Stored Murcko scaffold: c1ccc(cc1)N2C=C[CH]c3ccc(cc32)N4CCNCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

108319-06-8#3264
difloxacin#9282
Cl.OC(=O)C1=CN(c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2C1=O#156107

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.676; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 98105-99-8